8TCV

Structure of PYCR1 complexed with 4-bromobenzene-1,3-dicarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	110.656, 180.962, 88.225
Unit cell angles	90.00, 106.42, 90.00

Refinement procedure

Resolution	91.560 - 1.740
R-factor	0.1852
Rwork	0.184
R-free	0.20650
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	0.863
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.560	1.770
High resolution limit [Å]	1.740	1.740
Rmerge	0.053	1.084
Rmeas	0.061	1.264
Rpim	0.031	0.642
Total number of observations	628616	30547
Number of reflections	166395	8269
<I/σ(I)>	11.5	1
Completeness [%]	98.1
Redundancy	3.8	3.7
CC(1/2)	0.999	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 350 mM Li2SO4, 20% (w/v) PEG 3350, and 0.1 M HEPES at pH 7.5. Enzyme solution contained 16 mM 4-bromobenzene-1,3-dicarboxylic acid. Crystal was soaked in cryobuffer containing 0 mM Li2SO4, 20% PEG 200, and 25 mM 4-bromobenzene-1,3-dicarboxylic acid